(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C28H26N4O4 — CID 137077654

IUPAC(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc([C@@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H26N4O4/c1-16-8-10-21-20(12-16)25-24(27(36-21)18-9-11-22(34-3)23(14-18)35-4)26(32-28(31-25)29-15-30-32)17-6-5-7-19(13-17)33-2/h5-15,26-27H,1-4H3,(H,29,30,31)/t26-,27+/m1/s1
InChIKeyZNMXPIBIEYIELQ-SXOMAYOGSA-N
MW482.54 g/mol
LogP5.17
Rot. Bonds5

About (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 137077654) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID137077654
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cccc([C@@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H26N4O4/c1-16-8-10-21-20(12-16)25-24(27(36-21)18-9-11-22(34-3)23(14-18)35-4)26(32-28(31-25)29-15-30-32)17-6-5-7-19(13-17)33-2/h5-15,26-27H,1-4H3,(H,29,30,31)/t26-,27+/m1/s1
InChIKeyZNMXPIBIEYIELQ-SXOMAYOGSA-N
XLogP5.17
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

11-(4-ethoxy-3-methoxyphenyl)-9-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3751658
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800821
4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3248876
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136723035
(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 997512
(9R,11S)-11-(3-methoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136688889
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109785
9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3121619
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109747
(9S,11S)-9-(4-chlorophenyl)-11-(3-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667613
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752635
(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135905867

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 137077654) is (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cccc([C@@H]2C3=C(Nc4ncnn42)c2cc(C)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is ZNMXPIBIEYIELQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-8-10-21-20(12-16)25-24(27(36-21)18-9-11-22(34-3)23(14-18)35-4)26(32-28(31-25)29-15-30-32)17-6-5-7-19(13-17)33-2/h5-15,26-27H,1-4H3,(H,29,30,31)/t26-,27+/m1/s1.
What are the key properties of (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 482.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-9-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 137077654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).